Temephos_CONF61_octanol

Title:	Temephos_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392363
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF61_octanol
S	-0.157074	-2.570750	-0.856090
S	-5.263430	2.153153	-0.859499
S	6.306107	-0.817927	-1.587275
P	-6.010083	1.034780	0.504284
P	6.100449	0.336429	-0.074051
O	-4.973628	0.095739	1.313585
O	4.584368	0.761043	0.298807
O	-7.097620	-0.042922	0.069791
O	-6.751702	1.761865	1.712232
O	6.605476	-0.196990	1.337808
O	6.792840	1.769060	-0.140960
C	-1.551677	-1.683083	-0.222715
C	1.221493	-1.534057	-0.459086
C	-3.852844	-0.479775	0.757357
C	3.487592	-0.029324	0.050577
C	-2.789267	-1.950746	-0.801642
C	1.390490	-0.295986	-1.073294
C	-1.477713	-0.801493	0.850699
C	2.193210	-2.006397	0.414971
C	-3.942183	-1.360921	-0.308383
C	2.520562	0.460690	-0.814954
C	-2.625224	-0.188392	1.329040
C	3.334312	-1.258578	0.669125
C	-8.147479	0.308353	-0.838750
C	-6.217190	2.960145	2.284875
C	7.881835	-0.836326	1.460273
C	6.763657	2.537684	-1.349411
H	-2.866196	-2.625377	-1.645350
H	0.645715	0.077054	-1.764442
H	-0.528897	-0.581827	1.322493
H	2.067536	-2.963223	0.904403
H	-4.896480	-1.599959	-0.759362
H	2.657063	1.421114	-1.295251
H	-2.563049	0.501694	2.160894
H	4.082223	-1.633297	1.356115
H	-8.711192	1.172287	-0.486099
H	-8.811732	-0.550341	-0.890165
H	-7.748946	0.515482	-1.831631
H	-6.850754	3.205963	3.132760
H	-5.194614	2.815909	2.635653
H	-6.240820	3.779167	1.566684
H	7.992218	-1.107671	2.506943
H	7.928646	-1.737106	0.847821
H	8.691440	-0.162769	1.178365
H	7.366271	2.065714	-2.124959
H	5.745378	2.673720	-1.714934
H	7.185530	3.509376	-1.107465

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C13	1.769969
S1	C12	1.770320
S2	P4	1.915242
S3	P5	1.914335
P4	O6	1.615860
P4	O9	1.593044
P4	O8	1.591528
P5	O7	1.617968
P5	O11	1.592581
P5	O10	1.591519
O6	C14	1.377230
O7	C15	1.374487
O8	C24	1.432147
O9	C25	1.431607
O10	C26	1.432774
O11	C27	1.432476
C12	C18	1.391003
C12	C16	1.392275
C13	C19	1.389717
C13	C17	1.392347
C14	C22	1.385199
C14	C20	1.385713
C15	C21	1.387229
C15	C23	1.384616
C16	C20	1.385790
C16	H28	1.083000
C17	C21	1.384327
C17	H29	1.082374
C18	C22	1.386176
C18	H30	1.082171
C19	C23	1.387783
C19	H31	1.082060
C20	H32	1.082222
C21	H33	1.082466
C22	H34	1.082620
C23	H35	1.082470
C24	H38	1.089745
C24	H36	1.090191
C24	H37	1.086844
C25	H41	1.089566
C25	H40	1.090647
C25	H39	1.086618
C26	H44	1.090235
C26	H43	1.090272
C26	H42	1.086890
C27	H47	1.086600
C27	H46	1.090415
C27	H45	1.089667

Solvation input


CPCM Dielectric	-0.03218959Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.73687096	Eh
Nuclear Repulsion	3233.63846607	Eh
Electronic Energy	-6184.37533703	Eh
One Electron Energy	-10498.99011095	Eh
Two Electron Energy	4314.61477392	Eh
Potential Energy	-5893.28805733	Eh
Kinetic Energy	2942.55118637	Eh
Virial Ratio	2.00278183
Dispersion correction	-0.023031534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01899	0.11123	0.09224
y	6.95601	-5.83650	1.11952
z	3.22184	-2.14548	1.07636
μ [Debye]			3.95442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73687096	Eh
Final Single Point Energy	-2950.7599025
CPCM Dielectric	-0.03218959	Eh
Nuclear Repulsion	3233.63846607	Eh
Dispersion correction	-0.023031534	Eh

Report data

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